A1JAX
Summary
| Name: | (1~{S},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{R},16~{S})-16-methoxy-5',7,9,13-tetramethyl-spiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-oxane] |
| Formula: | C28 H44 O3 |
| Formal charge: | 0 |
| Formula weight: | 428.647 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (1~{S},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{R},16~{S})-16-methoxy-5',7,9,13-tetramethyl-spiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-oxane] |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C28H44O3/c1-17-8-13-28(30-16-17)18(2)25-24(31-28)15-23-21-7-6-19-14-20(29-5)9-11-26(19,3)22(21)10-12-27(23,25)4/h6,17-18,20-25H,7-16H2,1-5H3/t17-,18+,20+,21-,22+,23+,24+,25+,26+,27+,28-/m1/s1 |
| InChIKey | InChI | 1.06 | FYKWZPWUJTYKJY-XMSHHSNWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@H]45)[C@@H]3CC=C2C1 |
| SMILES | CACTVS | 3.385 | CO[CH]1CC[C]2(C)[CH]3CC[C]4(C)[CH](C[CH]5O[C]6(CC[CH](C)CO6)[CH](C)[CH]45)[CH]3CC=C2C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)OC)C)C)C)OC1 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC)C)C)C)OC1 |
